2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid

C13H17FN2O4 — CID 104699922

IUPAC2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
SMILESCC(C)CCCNc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-8(2)4-3-5-15-11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8,15H,3-5H2,1-2H3,(H,17,18)
InChIKeyYYDQBMDNTCKWHB-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.28
Rot. Bonds7

About 2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid

2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid (PubChem CID 104699922) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
PubChem CID104699922
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
SMILESCC(C)CCCNc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-8(2)4-3-5-15-11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8,15H,3-5H2,1-2H3,(H,17,18)
InChIKeyYYDQBMDNTCKWHB-UHFFFAOYSA-N
XLogP3.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid
CID 104699848
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
CID 104700112
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
CID 113394182
5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid
CID 113442894

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid (CID 104699922) is 2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid is CC(C)CCCNc1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid?
The InChIKey is YYDQBMDNTCKWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-8(2)4-3-5-15-11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8,15H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid?
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid has a molecular weight of 284.29 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid is sourced from PubChem (CID 104699922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).